2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

C21H14ClF3N2O — CID 15229290

IUPAC2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N2O/c22-17-8-6-12(9-16(17)21(23,24)25)18-14-7-5-11-3-1-2-4-13(11)19(14)28-20(27)15(18)10-26/h1-4,6,8-9,18H,5,7,27H2
InChIKeyYDDRBSJJKJPIME-UHFFFAOYSA-N
MW402.80 g/mol
LogP5.52
Rot. Bonds1

About 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 15229290) has the molecular formula C21H14ClF3N2O and a molecular weight of 402.80 g/mol. Its IUPAC name is 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
PubChem CID15229290
Molecular FormulaC21H14ClF3N2O
Molecular Weight402.80 g/mol
Exact Mass402.07
IUPAC Name2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N2O/c22-17-8-6-12(9-16(17)21(23,24)25)18-14-7-5-11-3-1-2-4-13(11)19(14)28-20(27)15(18)10-26/h1-4,6,8-9,18H,5,7,27H2
InChIKeyYDDRBSJJKJPIME-UHFFFAOYSA-N
XLogP5.52
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.80
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(4-methoxyphenyl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 5242125
4-(3,4-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 22918754
(4S)-2-amino-4-(4-chlorophenyl)-4,5-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 51002776
2-amino-4-(4-cyanophenyl)-8-methoxy-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
CID 23659851
2-amino-4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595140
(4S)-2-amino-6-methyl-5,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c][2,1]benzothiazine-3-carbonitrile
CID 51607788
(4R)-2-amino-4-(3,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 1036478
2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
CID 684199
2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 2844714
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
4-(3,4-dichlorophenyl)-3,4,5,6-tetrahydrobenzo[h]chromen-2-imine
CID 57184658
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile (CID 15229290) is 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is YDDRBSJJKJPIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O/c22-17-8-6-12(9-16(17)21(23,24)25)18-14-7-5-11-3-1-2-4-13(11)19(14)28-20(27)15(18)10-26/h1-4,6,8-9,18H,5,7,27H2.
What are the key properties of 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 402.80 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-chloro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 15229290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).